11 papers · ranked by Valyu relevance
Mehmet Aziz Yirik, Maria Sorokina, Christoph Steinbeck
The generation of constitutional isomer chemical spaces has been a subject of cheminformatics since the early 1960s, with applications in structure elucidation and elsewhere. In order to perform such a generation efficiently, exhaustively and isomorphism-free, the structure generator needs to ensure the building of…
Fahmi H. Quradaa, Sara Shahzad, Rashad Saeed, Mubarak M. Sufyan + 1 more
In software development, it’s common to reuse existing source code by copying and pasting, resulting in the proliferation of numerous code clones-similar or identical code fragments-that detrimentally affect software quality and maintainability. Although several techniques for code clone detection exist, many encounter…
Jonas Schaub, Julian Zander, Achim Zielesny, Christoph Steinbeck
The concept of molecular scaffolds as defining core structures of organic molecules is utilised in many areas of chemistry and cheminformatics, e.g. drug design, chemical classification, or the analysis of high-throughput screening data. Here, we present Scaffold Generator, a comprehensive open library for the…
Franziska Kloska, Martin Beyerbach, Günter Klein, Jason K. Levy
The infection dynamics of S. Java were examined in three consecutive rearing periods on a broiler farm in Northwestern Germany which had been persistently infected with S. Java for more than five years. The barn was investigated for Salmonella occurrence after cleaning and disinfection to verify the persistent…
Alexander Bergmayr, Michael Grossniklaus, Manuel Wimmer, Gerti Kappel
'Gerti Kappel'] The capability of UML profiles to serve as annotation mechanism has been recognized in both research and industry. Today’s modeling tools offer profiles specific to platforms, such as Java, as they facilitate model-based engineering approaches. However, considering the large number of possible…
Zao Liu, Zhiwei Chen, Kan Song
Background Software for nuclear magnetic resonance (NMR) spectrometers offer general functionality of instrument control and data processing; these applications are often developed with non-scripting languages. NMR users need to flexibly integrate rapidly developing NMR applications with emerging technologies.…
Łukasz Szeremeta
The use of computers to store and process different types of data is growing every day. The same applies to chemical data. SDF and Open Babel are recognized solutions in this field. However, each solution has its drawbacks, which are revealed in specific applications. It is important to be able to easily convert the…
R. Varela, F. Santos, M. Gómez-Gesteira, I. Álvarez + 3 more
'J. M. Días' 'Shang-Ping Xie'] The south coast of Java has warmed at a much lower rate than adjacent ocean locations over the last three decades (1982-2015). This behavior can be observed during the upwelling season (July-October) and it is especially patent in August and September when upwelling attains the highest…
Mehmet Aziz Yirik, Maria Sorokina, Christoph Steinbeck
The generation of constitutional isomer chemical spaces has been a subject of cheminformatics since the early 1960s, with applications in structure elucidation and elsewhere. In order to perform such a generation efficiently, exhaustively and isomorphism-free, the structure generator needs to ensure the building of…
Felix Bänsch, Jonas Schaub, Betül Sevindik, Samuel Behr + 3 more
Developing and implementing computational algorithms for the extraction of specific substructures from molecular graphs (in silico molecule fragmentation) is an iterative process. It involves repeated sequences of implementing a rule set, applying it to relevant structural data, checking the results, and adjusting the…
Abdillah Azzam Wahyudin, Yudithia Maxiselly, Intan Ratna Dewi Anjarsari, Citra Bakti + 4 more
Liberoid coffee (Coffea liberica), a type of coffee cultivated in certain regions in Indonesia. West Java is one of the Indonesian provinces that cultivates liberoid coffee, include Liberica and Excelsa, with limited diversity records. This study aimed to assess the current status of Liberoid coffee in West Java…